(1S,5R)-6-(3,5-difluorobenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 552604
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H21F2N3O/c21-17-7-16(8-18(22)9-17)20(26)25-12-15-1-2-19(25)13-24(11-15)10-14-3-5-23-6-4-14/h3-9,15,19H,1-2,10-13H2/t15-,19+/m0/s1
• InChIKey: PKHCZZSSXWDEOS-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-difluorobenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-difluorobenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,5-difluorobenzoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06707494
• LogD (pH = 7.4): 1.825616
• Log P: 2.4806485
• 摩尔折射率: 95.6898 cm^3
• 极化性: 36.004833 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3